Exploring high-efficiency electrocatalysts of metal-doped two-dimensional C4N for oxygen reduction, oxygen evolution, and hydrogen evolution reactions by first-principles screening
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A single-atom catalyst is a landmark finding in the catalysis field and due to its excellent catalytic efficiency and maximum atom utilization, it is widely applied in the hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and oxygen evolution reaction (OER). Herein, 3d, 4d, and 5d single transition metal atom supported C4N catalysts (TM-C4N) are explored using density functional theory methods. First, seven thermodynamically stable TM-C4N (TM = Sc, Ti, V, Mn, Cu, Y, and Ag) are identified. Next, the calculated ΔG*H values reveal that all screened TM-C4N materials exhibit considerable catalytic performance for the HER. Besides, the ORR and OER activities of all screened TM-C4N materials are inferior to those of Pt(111) and Ru-/IrO2(110). Considering that the binding strength of *OH limits the catalytic performance of most TM-C4N, high-valent metal complexes (TM-OH-C4N) are further studied. Owing to the modification of OH, the binding strength of reaction species on most TM-OH-C4N is weakened, thereby improving the performance of the ORR and OER. In particular for Cu-OH-C4N, the overpotentials for the ORR and OER (0.61 and 0.48 V, respectively) are closest to those of Pt(111) and Ru-/IrO2(110), manifesting that it exhibits good bifunctional catalytic activity. Additionally, the variation trend of ΔE*OH on TM-C4N and TM-OH-C4N can be appropriately described by the intrinsic descriptor φ.Keywords:
Oxygen evolution
A novel bifunctional electrocatalyst with a 3D structural CeO 2 –NiSe 2 in situ grown on nickel foam is reported. It shows remarkable activities for the OER and the HER as well as superior electrocatalyst performance in overall water splitting.
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The development of green energy conversion technologies and sophisticated energy storage devices are crucial for a sustainable future. Currently, metal-air batteries and fuel cells promise cost-effective, efficient and clean operation. However, highly active bifunctional noble-metal-free catalyst materials are needed to boost sluggish kinetics of oxygen electrode reactions for replacing conventional benchmark catalysts (Pt/C; RuO 2 /IrO 2 ). Herein, we report highly active manganese and cobalt containing metal-organic framework (MOF)-derived bifunctional electrocatalyst with rich porous and well-dispersed structure. Mn/Co-containing material displayed excellent electrocatalytic performance toward both oxygen evolution and reduction reactions (E j=10 =1.66 V; E 1/2 = 0.85 V vs RHE, 0.1 M KOH) due to the desired active sites and architecture. Proposed bifunctional electrocatalyst was also tested in Zn-air battery setup and demonstrated outstanding durability within 10 h cycling without any noticeable degradation and great efficiency with high power density.
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Rechargeable zinc-air batteries call for high-performance bifunctional oxygen electrocatalysts. Transition metal single-atom catalysts constitute a promising candidate considering their maximum atom efficiency and high intrinsic activity. However, the fabrication of atomically dispersed transition metal sites is highly challenging, creating a need for for new design strategies and synthesis methods. Here, a clicking confinement strategy is proposed to efficiently predisperse transitional metal atoms in a precursor directed by click chemistry and ensure successful construction of abundant single-atom sites. Concretely, cobalt-coordinated porphyrin units are covalently clicked on the substrate for the confinement of the cobalt atoms and affording a Co-N-C electrocatalyst. The Co-N-C electrocatalyst exhibits impressive bifunctional oxygen electrocatalytic performances with an activity indicator Δ E of 0.79 V. This work extends the approach to prepare transition metal single-atom sites for efficient bifunctional oxygen electrocatalysis and inspires the methodology on precise synthesis of catalytic materials.
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Oxygen evolution
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Prussian blue analogues (PBAs), due to their high surface area, large density of catalytically active sites, and high porosity, are one of the potential bifunctional oxygen electrocatalysts for industrial applications. However, so far, only limited success has been achieved toward developing highly efficient PBA-based electrocatalysts. Therefore, unravelling the underlying structure–property–activity relationship and designing strategies or combination of tested strategies are crucial to this effect. In this work, we demonstrate a strategy to concurrently engineer the coordination sphere vacancies and Lewis acid sites, via atomically dispersed Zn2+ dopants in CoFe PBA that makes Con+ more electropositive, to boost the bifunctional oxygen electrocatalysis on PBA surfaces. The optimal Zn-doping (3 mole %) not only enhances the oxygen evolution reaction (OER) activity of CoFe PBAs to the comparable level of the IrO2 catalyst but also depicts an impressive bifunctional oxygen activity with a low reversible overvoltage of 0.84 V. This work also demonstrates that an in situ formation of Co3+ (CoOOH) and Fe3+ (FeOOH) during the OER plays a crucial role for the boosted activity in bifunctional oxygen electrocatalysis. Besides providing highly efficient and low-cost catalysts, this study also imparts important insights to improve the efficiency of PBA-based bifunctional oxygen electrocatalysis.
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Oxygen evolution
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In article number 1700369, Yizhong Lu, Zexiang Shen, and co-workers report a novel MoP nanoflake array grown on nickel foam, which can act as high-performance bifunctional electrocatalyst for water splitting. The bifunctional electrocatalyst behaves like two hands, one for the hydrogen evolution reaction (HER) and another for the oxygen evolution reaction (OER), respectively. With the two hands, the whole water splitting can be fulfilled efficiently.
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La 0.6 Ca 0.4 CoO 3 perovskite electrocatalyst had been synthesized by organic acid-aided method. The impact of the cal-cining conditions on the electrocatalyst preparation was studied by XRD, TEM and optimal results were given. The perfor-mance of bifunctional oxygen electrode electrocatalyst was evaluated preliminarily by galvanostatic polarization curve method. The results show that the electrocatalyst synthesized at 700 ℃for 2h has the characteristics of single phase, single crystal and smaller grain size, so the condition is optimal for preparing the electrocatalyst. The electrocatalyst made under that condition has better bifunctional oxygen electrode electrocatalytic activity and stability, which is promising as bifunctional oxygen elec-trode electrocatalyst for the MH-Air secondary battery application.
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We present an interface coupling strategy using Cu nanoclusters and NiFe LDH nanosheets to form a heterostructure electrocatalyst (Cu/NiFe LDH) and apply it as both NO 3 − RR and OER bifunctional electrodes under ambient conditions.
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Oxygen evolution
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Oxygen evolution
Clark electrode
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A mesoporous MnCo2 O4 electrode material is made for bifunctional oxygen electrocatalysis. The MnCo2 O4 exhibits both Co3 O4 -like activity for oxygen evolution reaction (OER) and Mn2 O3 -like performance for oxygen reduction reaction (ORR). The potential difference between the ORR and OER of MnCo2 O4 is as low as 0.83 V. By XANES and XPS investigation, the notable activity results from the preferred MnIV - and CoII -rich surface. The electrode material can be obtained on large-scale with the precise chemical control of the components at relatively low temperature. The surface state engineering may open a new avenue to optimize the electrocatalysis performance of electrode materials. The prominent bifunctional activity shows that MnCo2 O4 could be used in metal-air batteries and/or other energy devices.
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Clark electrode
XANES
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